2-(8-methyl-1,1,4-trioxo-2,3-dihydrothiochromene-7-carbonyl)cyclohexane-1,3-dione

C17H16O6S — CID 18791050

IUPAC2-(8-methyl-1,1,4-trioxo-2,3-dihydrothiochromene-7-carbonyl)cyclohexane-1,3-dione
SMILESCc1c(C(=O)C2C(=O)CCCC2=O)ccc2c1S(=O)(=O)CCC2=O
InChIInChI=1S/C17H16O6S/c1-9-10(16(21)15-13(19)3-2-4-14(15)20)5-6-11-12(18)7-8-24(22,23)17(9)11/h5-6,15H,2-4,7-8H2,1H3
InChIKeyPCJZMXOHGIAGLV-UHFFFAOYSA-N
MW348.38 g/mol
LogP1.48
Rot. Bonds2

About 2-(8-methyl-1,1,4-trioxo-2,3-dihydrothiochromene-7-carbonyl)cyclohexane-1,3-dione

2-(8-methyl-1,1,4-trioxo-2,3-dihydrothiochromene-7-carbonyl)cyclohexane-1,3-dione (PubChem CID 18791050) has the molecular formula C17H16O6S and a molecular weight of 348.38 g/mol. Its IUPAC name is 2-(8-methyl-1,1,4-trioxo-2,3-dihydrothiochromene-7-carbonyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(8-methyl-1,1,4-trioxo-2,3-dihydrothiochromene-7-carbonyl)cyclohexane-1,3-dione
PubChem CID18791050
Molecular FormulaC17H16O6S
Molecular Weight348.38 g/mol
Exact Mass348.07
IUPAC Name2-(8-methyl-1,1,4-trioxo-2,3-dihydrothiochromene-7-carbonyl)cyclohexane-1,3-dione
SMILESCc1c(C(=O)C2C(=O)CCCC2=O)ccc2c1S(=O)(=O)CCC2=O
InChIInChI=1S/C17H16O6S/c1-9-10(16(21)15-13(19)3-2-4-14(15)20)5-6-11-12(18)7-8-24(22,23)17(9)11/h5-6,15H,2-4,7-8H2,1H3
InChIKeyPCJZMXOHGIAGLV-UHFFFAOYSA-N
XLogP1.48
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(8-methyl-1,1,4-trioxo-2,3-dihydrothiochromene-7-carbonyl)cyclohexane-1,3-dione?
The IUPAC name of 2-(8-methyl-1,1,4-trioxo-2,3-dihydrothiochromene-7-carbonyl)cyclohexane-1,3-dione (CID 18791050) is 2-(8-methyl-1,1,4-trioxo-2,3-dihydrothiochromene-7-carbonyl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-(8-methyl-1,1,4-trioxo-2,3-dihydrothiochromene-7-carbonyl)cyclohexane-1,3-dione?
The canonical SMILES for 2-(8-methyl-1,1,4-trioxo-2,3-dihydrothiochromene-7-carbonyl)cyclohexane-1,3-dione is Cc1c(C(=O)C2C(=O)CCCC2=O)ccc2c1S(=O)(=O)CCC2=O.
What is the InChIKey of 2-(8-methyl-1,1,4-trioxo-2,3-dihydrothiochromene-7-carbonyl)cyclohexane-1,3-dione?
The InChIKey is PCJZMXOHGIAGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O6S/c1-9-10(16(21)15-13(19)3-2-4-14(15)20)5-6-11-12(18)7-8-24(22,23)17(9)11/h5-6,15H,2-4,7-8H2,1H3.
What are the key properties of 2-(8-methyl-1,1,4-trioxo-2,3-dihydrothiochromene-7-carbonyl)cyclohexane-1,3-dione?
2-(8-methyl-1,1,4-trioxo-2,3-dihydrothiochromene-7-carbonyl)cyclohexane-1,3-dione has a molecular weight of 348.38 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-methyl-1,1,4-trioxo-2,3-dihydrothiochromene-7-carbonyl)cyclohexane-1,3-dione is sourced from PubChem (CID 18791050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).